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| CAS No.: | 101027-54-7 |
|---|---|
| Name: | Rhodamine 800 |
| Molecular Structure: | |
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| Formula: | C26H26ClN3O5 |
| Molecular Weight: | 495.9547 |
| Synonyms: | 9-cyano-2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-4-ium perchlorate; |
| Safety: | 22-24/25 |
| PSA: | 113.54000 |
| LogP: | 2.97628 |
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Specification
The Rhodamine 800, with the cas registry number 101027-54-7, has the systematic name of 9-cyano-2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-4-ium perchlorate. And the molecular formula of the chemical is C26H26N3O.ClO4. While dealing with this chemical, you should be cautious not to breathe dust and avoid to contact with skin and eyes.
The characteristics of this chemical are as followings: (1)H-Bond Donor 0; (2)H-Bond Acceptor 7; (3)Rotatable Bond Count 0; (4)Exact Mass 495.156099; (5)MonoIsotopic Mass 495.156099; (6)Topological Polar Surface Area 114; (7)Heavy Atom Count 35; (8)Formal Charge 0; (9)Complexity 1020; (10)Isotope Atom Count 0; (11)Defined Atom StereoCenter Count 0; (12)Undefined Atom StereoCenter Count 0; (13)Defined Bond StereoCenter Count 0; (14)Undefined Bond StereoCenter Count 0; (15)Covalently-Bonded Unit Count 2.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [O-]Cl(=O)(=O)=O.N#CC=3c7cc1c2N(CCC1)CCCc2c7OC=4C=3\C=C6/C=5C=4CCC[N+]=5CCC6
(2)InChI: InChI=1/C26H26N3O.ClHO4/c27-15-22-20-13-16-5-1-9-28-11-3-7-18(23(16)28)25(20)30-26-19-8-4-12-29-10-2-6-17(24(19)29)14-21(22)26;2-1(3,4)5/h13-14H,1-12H2;(H,2,3,4,5)/q+1;/p-1
(3)InChIKey: HACOCUMLBPNDIN-REWHXWOFAC